Molecule
ID:27475
General Information
Molecular Formula
C₁₃H₁₈O
Molecular Mass
190.28142
Exact Mass
190.1357652
Charge
0
InChI
InChI=1S/C13H18O/c1-3-5-6-11-7-9-12(10-8-11)13(14)4-2/h7-10H,3-6H2,1-2H3
InChIKey
HLYLZPUXULIVQP-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)C(=O)CC
Isomeric Smiles
C(=O)(c1ccc(cc1)CCCC)CC
Calculated Properties
JChem
Acid pKa
16.81115
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.0785565
LogD (pH = 7.4)
4.0785565
Log P
4.0785565
Molar Refractivity
59.9319
Polarizability
23.223185
Polar Surface Area
17.07
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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